5PAM523   Click here for help

GtoPdb Ligand ID: 6414

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 72.12
Molecular weight 384.14
XLogP 3.57
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)C(=O)N1CC(CCC1C)c1noc(n1)c1ccc(cn1)F
Isomeric SMILES Fc1ccc(cc1)C(=O)N1C[C@H](CC[C@H]1C)c1noc(n1)c1ccc(cn1)F
InChI InChI=1S/C20H18F2N4O2/c1-12-2-3-14(11-26(12)20(27)13-4-6-15(21)7-5-13)18-24-19(28-25-18)17-9-8-16(22)10-23-17/h4-10,12,14H,2-3,11H2,1H3/t12-,14+/m1/s1
InChI Key JOBPCEDWVKYVKZ-OCCSQVGLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-fluoro-2-{3-[(3S,6R)-1-[(4-fluorophenyl)carbonyl]-6-methylpiperidin-3-yl]-1,2,4-oxadiazol-5-yl}pyridine
Database Links Click here for help
GtoPdb PubChem SID 178103030
PubChem CID 46946406
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